[Wien] Results of ferromagnetic state is same as ferrimagneticstate?

[Gerhard Fecher]

The moment at the Mo atoms is an induced one,
the total moment should be 4 mu_B
so the result shows you that this is only in the ferrimagnetic ordering possible.

The small difference in the final magnetic moments may be a sign that the convercy still can be improved.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Jinyun Li
Gesendet: So 22.10.2006 15:05
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Results of ferromagnetic state is same as ferrimagneticstate?
 
Dear WIEN2k users:
  I am pullzed of my recent calculation results. I did a ferromagnetic state Sr2FeMoO6 calculation and a ferrimagnetic state Sr2FeMoO6 calculation to get energy difference between them, but I find the results(total energy and magnetic moments) are almost equal. I don't understand why this happens, in my opinion, the two different states should have a evident energy difference. Could spin up electron provide spin down magnetic moment? Below is the detail:

ferromagnetic state
case.inst:
-----------------------------------------
Fe
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
Mo
Kr 3 5
4, 2,2.0  N
4, 2,1.0  N
4,-3,2.0  N
4,-3,0.0  N
5,-1,1.0  N
5,-1,0.0  N
Sr
Kr 1 5
5,-1,1.0  N
5,-1,1.0  N
O
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
------------------------------------------
Results:
:ENE  : ********** TOTAL ENERGY IN Ry =       -24235.219288
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.01427
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.77423  (Fe)
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.25870  (Mo)
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00471  (Sr)
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.08151  (O)
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    4.00942

ferrimagnetic state
case.inst:
------------------------------
Fe
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
Mo
Kr 3 5
4, 2,1.0  N  <----------- spin flipped
4, 2,2.0  N
4,-3,0.0  N  <----------- spin flipped
4,-3,2.0  N
5,-1,0.0  N  <----------- spin flipped
5,-1,1.0  N
Sr
Kr 1 5
5,-1,1.0  N
5,-1,1.0  N
O
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
----------------------------------
Results:
:ENE  : ********** TOTAL ENERGY IN Ry =       -24235.219248
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00605
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.77188  (Fe)
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.26145  (Mo)
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00538  (Sr)
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.08241  (O)
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    4.00019


Best regards,
Jinyun Li

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